FMO DATABASE

FMODB ID: V5731

Calculation Name: 2HLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HLC

Chain ID: A

ChEMBL ID:

UniProt ID: P08897

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2866212.230016
FMO2-HF: Nuclear repulsion	2777219.900803
FMO2-HF: Total energy	-88992.329213
FMO2-MP2: Total energy	-89251.13506

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-29.981	-21.369	37.92	-16.544	-29.991	-0.123

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.050

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	18	ASN	0	-0.075	-0.054	3.051	-0.054	1.986	0.223	-0.949	-1.314	-0.001
4	A	19	GLY	0	0.031	0.013	2.538	-0.318	0.487	1.097	-0.778	-1.123	-0.001
5	A	20	TYR	0	-0.090	-0.032	3.150	-0.048	-0.758	0.089	0.866	-0.247	0.000
6	A	21	GLU	-1	-0.807	-0.889	5.614	0.703	0.703	0.000	0.000	0.000	0.000
7	A	22	ALA	0	-0.025	-0.013	7.191	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	23	TYR	0	0.003	0.002	8.800	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	24	THR	0	0.012	-0.015	12.044	0.025	0.025	0.000	0.000	0.000	0.000
10	A	25	GLY	0	0.082	0.040	13.864	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	26	LEU	0	-0.101	-0.015	9.518	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	27	PHE	0	0.004	-0.013	7.148	0.027	0.027	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.009	0.007	11.204	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	29	TYR	0	0.062	0.040	8.975	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.028	-0.005	6.465	0.050	0.050	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.006	0.000	10.298	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	32	GLY	0	0.040	0.016	10.015	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.071	-0.032	11.525	0.050	0.050	0.000	0.000	0.000	0.000
19	A	34	ASP	-1	-0.725	-0.833	13.080	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.010	-0.008	13.853	0.042	0.042	0.000	0.000	0.000	0.000
21	A	36	THR	0	-0.008	0.007	17.122	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.007	0.007	17.750	0.013	0.013	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.014	-0.008	21.288	0.014	0.014	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.874	-0.916	21.910	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	37	GLN	0	-0.064	-0.043	23.808	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	38	ARG	1	0.844	0.923	18.736	0.242	0.242	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.826	0.875	16.227	0.170	0.170	0.000	0.000	0.000	0.000
28	A	40	VAL	0	-0.002	-0.005	12.755	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	41	TRP	0	0.011	0.018	7.789	0.138	0.138	0.000	0.000	0.000	0.000
30	A	42	CYS	0	-0.089	-0.021	9.204	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	43	GLY	0	0.073	0.047	7.585	0.071	0.071	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.022	0.000	8.626	0.015	0.015	0.000	0.000	0.000	0.000
33	A	45	SER	0	-0.017	0.002	10.115	0.063	0.063	0.000	0.000	0.000	0.000
34	A	46	LEU	0	0.000	0.010	12.137	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.021	-0.021	15.475	0.022	0.022	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.789	-0.916	17.770	0.038	0.038	0.000	0.000	0.000	0.000
37	A	49	ASN	0	-0.044	-0.012	20.352	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.807	0.915	22.671	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	51	TRP	0	0.002	0.000	20.209	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	52	ILE	0	0.035	0.030	14.221	0.014	0.014	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.032	-0.008	14.513	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	54	THR	0	0.014	-0.017	11.702	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.043	0.026	12.049	0.032	0.032	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.021	-0.013	13.863	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	57	HIS	0	-0.067	-0.055	11.342	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	59	VAL	0	0.005	-0.022	14.895	0.009	0.009	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.037	0.002	18.281	0.039	0.039	0.000	0.000	0.000	0.000
48	A	60	ASP	-1	-0.880	-0.942	19.934	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.015	-0.010	19.331	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.078	-0.027	21.322	0.017	0.017	0.000	0.000	0.000	0.000
51	A	63	SER	0	-0.031	-0.031	22.279	0.016	0.016	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.005	-0.005	16.851	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	65	VAL	0	-0.018	0.007	18.438	0.021	0.021	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.010	-0.020	15.627	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.039	-0.010	13.932	0.018	0.018	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.047	0.005	14.155	0.002	0.002	0.000	0.000	0.000	0.000
57	A	69	GLY	0	0.079	0.028	15.020	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.017	-0.009	14.051	0.015	0.015	0.000	0.000	0.000	0.000
59	A	71	ALA	0	0.018	0.012	10.100	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.011	0.011	9.989	0.071	0.071	0.000	0.000	0.000	0.000
61	A	73	GLN	0	0.014	0.004	9.268	0.026	0.026	0.000	0.000	0.000	0.000
62	A	74	TYR	0	-0.086	-0.046	11.609	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	75	GLU	-1	-0.897	-0.946	14.438	0.079	0.079	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.022	-0.033	15.157	0.006	0.006	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.891	-0.894	17.399	0.095	0.095	0.000	0.000	0.000	0.000
66	A	81	ALA	0	-0.026	-0.016	19.165	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	82	VAL	0	0.004	0.004	18.565	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	83	VAL	0	-0.025	-0.003	20.157	0.000	0.000	0.000	0.000	0.000	0.000
69	A	84	ASN	0	0.008	0.005	20.704	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	85	SER	0	0.003	0.002	20.668	0.004	0.004	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.874	-0.932	22.414	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.916	0.943	24.138	0.028	0.028	0.000	0.000	0.000	0.000
73	A	88	ILE	0	0.047	0.040	20.259	0.004	0.004	0.000	0.000	0.000	0.000
74	A	89	ILE	0	-0.073	-0.041	21.737	0.002	0.002	0.000	0.000	0.000	0.000
75	A	90	SER	0	0.095	0.042	20.645	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	91	HIS	0	-0.002	0.003	20.822	0.002	0.002	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.010	-0.016	22.650	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	93	MET	0	-0.047	-0.022	25.172	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	94	PHE	0	0.055	0.040	17.920	0.001	0.001	0.000	0.000	0.000	0.000
80	A	95	ASN	0	-0.030	-0.002	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	96	PRO	0	-0.005	-0.013	20.217	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	97	ASP	-1	-0.906	-0.937	20.093	-0.140	-0.140	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.050	-0.060	20.702	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	99	TYR	0	-0.019	0.005	14.176	0.007	0.007	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.019	0.027	17.850	0.016	0.016	0.000	0.000	0.000	0.000
86	A	101	ASN	0	-0.028	-0.018	20.025	0.002	0.002	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.658	-0.781	14.198	-0.200	-0.200	0.000	0.000	0.000	0.000
88	A	103	VAL	0	-0.047	-0.009	15.285	0.005	0.005	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.010	-0.005	16.509	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.021	0.002	17.043	0.010	0.010	0.000	0.000	0.000	0.000
91	A	106	ILE	0	0.011	0.009	16.882	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	107	LYS	1	0.804	0.899	19.749	0.016	0.016	0.000	0.000	0.000	0.000
93	A	108	ILE	0	0.018	0.007	19.026	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	109	PRO	0	0.034	0.011	22.806	0.006	0.006	0.000	0.000	0.000	0.000
95	A	111	HIS	0	-0.085	-0.074	23.966	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.009	0.020	20.627	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	113	GLU	-1	-0.906	-0.942	23.534	0.054	0.054	0.000	0.000	0.000	0.000
98	A	114	TYR	0	-0.007	-0.011	20.428	0.004	0.004	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.034	-0.052	21.111	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	116	ASP	-1	-0.913	-0.951	21.088	0.120	0.120	0.000	0.000	0.000	0.000
101	A	117	ASN	0	-0.074	-0.056	16.812	0.037	0.037	0.000	0.000	0.000	0.000
102	A	118	ILE	0	-0.023	0.010	16.216	0.009	0.009	0.000	0.000	0.000	0.000
103	A	119	GLN	0	-0.019	-0.029	16.662	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	120	PRO	0	-0.002	0.018	16.228	0.007	0.007	0.000	0.000	0.000	0.000
105	A	121	ILE	0	-0.016	-0.001	12.908	0.017	0.017	0.000	0.000	0.000	0.000
106	A	122	ARG	1	0.763	0.853	15.667	-0.174	-0.174	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.037	0.011	16.559	0.017	0.017	0.000	0.000	0.000	0.000
108	A	124	PRO	0	0.016	0.007	17.788	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.007	-0.017	20.709	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	125	GLY	0	0.016	0.000	24.478	0.006	0.006	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.817	-0.923	26.827	0.071	0.071	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.814	-0.847	21.366	0.146	0.146	0.000	0.000	0.000	0.000
113	A	127	LEU	0	-0.033	-0.019	22.173	0.007	0.007	0.000	0.000	0.000	0.000
114	A	128	ASN	0	-0.021	-0.013	23.916	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	129	ASN	0	-0.060	-0.018	21.290	0.006	0.006	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.882	0.924	20.366	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	131	PHE	0	0.002	-0.016	16.546	0.012	0.012	0.000	0.000	0.000	0.000
118	A	132	GLU	-1	-0.801	-0.890	16.838	0.130	0.130	0.000	0.000	0.000	0.000
119	A	133	ASN	0	-0.055	-0.037	17.094	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	134	ILE	0	-0.014	0.010	14.935	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	135	TRP	0	0.008	0.007	9.901	0.019	0.019	0.000	0.000	0.000	0.000
122	A	136	ALA	0	-0.007	0.002	10.063	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	137	THR	0	-0.014	-0.021	6.353	0.138	0.138	0.000	0.000	0.000	0.000
124	A	138	VAL	0	-0.019	0.011	2.390	-1.264	-0.557	0.921	-0.293	-1.335	0.004
125	A	139	SER	0	-0.021	-0.032	2.709	-0.483	0.747	0.796	-0.687	-1.338	-0.003
126	A	140	GLY	0	-0.009	-0.007	2.831	-1.314	-0.746	0.721	0.081	-1.370	-0.004
127	A	141	TRP	0	-0.033	-0.025	3.149	-0.012	0.988	0.166	-0.330	-0.836	-0.003
128	A	142	GLY	0	-0.015	0.006	3.068	0.109	0.654	0.069	-0.200	-0.415	0.001
129	A	143	GLN	0	-0.017	-0.034	3.047	1.091	2.262	0.450	-0.651	-0.971	-0.004
130	A	144	SER	0	0.057	0.042	1.938	-7.073	-8.818	7.249	-2.931	-2.573	-0.025
131	A	145	ASN	0	-0.019	-0.029	3.984	-0.033	0.196	0.002	-0.059	-0.172	0.000
132	A	146	THR	0	-0.045	-0.019	6.903	0.186	0.186	0.000	0.000	0.000	0.000
133	A	147	ASP	-1	-0.922	-0.945	7.922	-0.267	-0.267	0.000	0.000	0.000	0.000
134	A	152	THR	0	-0.043	-0.057	7.074	0.021	0.021	0.000	0.000	0.000	0.000
135	A	153	VAL	0	0.012	0.016	8.836	0.027	0.027	0.000	0.000	0.000	0.000
136	A	154	ILE	0	-0.046	-0.022	8.741	-0.066	-0.066	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.063	-0.010	5.171	0.266	0.266	0.000	0.000	0.000	0.000
138	A	156	GLN	0	0.076	0.033	2.439	-1.558	-0.578	1.663	-0.727	-1.917	-0.001
139	A	157	TYR	0	-0.025	-0.034	2.646	-2.632	-0.924	1.472	-0.916	-2.264	-0.011
140	A	158	THR	0	0.021	0.005	2.432	-1.543	-0.372	1.688	-0.399	-2.460	-0.002
141	A	159	TYR	0	-0.019	-0.002	3.869	-0.434	-0.287	0.005	0.004	-0.155	0.000
142	A	160	ASN	0	-0.035	-0.036	5.572	0.368	0.368	0.000	0.000	0.000	0.000
143	A	161	LEU	0	-0.006	0.012	8.600	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	162	VAL	0	0.015	0.008	12.325	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	163	ILE	0	-0.039	-0.007	13.808	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.825	-0.908	16.621	0.093	0.093	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.030	-0.020	18.910	0.013	0.013	0.000	0.000	0.000	0.000
148	A	166	ASP	-1	-0.924	-0.946	20.214	0.031	0.031	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.885	0.945	17.132	-0.140	-0.140	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.036	-0.033	12.600	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.045	0.006	18.323	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.105	-0.037	20.961	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.882	-0.916	17.355	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.024	-0.036	12.895	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	172	PRO	0	-0.013	0.000	19.806	0.010	0.010	0.000	0.000	0.000	0.000
156	A	173	PRO	0	0.021	-0.018	22.490	0.004	0.004	0.000	0.000	0.000	0.000
157	A	174	GLY	0	-0.018	-0.009	24.391	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	175	ILE	0	-0.001	0.019	17.841	0.000	0.000	0.000	0.000	0.000	0.000
159	A	176	ILE	0	-0.036	-0.003	16.544	0.004	0.004	0.000	0.000	0.000	0.000
160	A	177	VAL	0	0.042	0.022	19.797	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.891	-0.964	20.416	0.021	0.021	0.000	0.000	0.000	0.000
162	A	179	SER	0	-0.068	-0.034	20.187	0.014	0.014	0.000	0.000	0.000	0.000
163	A	180	THR	0	0.017	0.023	15.422	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	181	ILE	0	-0.020	-0.007	13.045	0.008	0.008	0.000	0.000	0.000	0.000
165	A	183	GLY	0	0.034	0.028	9.928	0.030	0.030	0.000	0.000	0.000	0.000
166	A	184	ASP	-1	-0.855	-0.922	10.820	0.148	0.148	0.000	0.000	0.000	0.000
167	A	185	THR	0	0.006	-0.013	7.483	0.124	0.124	0.000	0.000	0.000	0.000
168	A	186	SER	0	-0.053	-0.047	9.277	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	186	ASP	-1	-0.895	-0.934	9.613	0.331	0.331	0.000	0.000	0.000	0.000
170	A	187	GLY	0	-0.006	0.000	8.828	0.006	0.006	0.000	0.000	0.000	0.000
171	A	188	LYS	1	0.835	0.925	4.809	-0.763	-0.763	0.000	0.000	0.000	0.000
172	A	189	SER	0	0.030	-0.008	3.736	-0.202	0.225	0.003	-0.114	-0.317	0.000
173	A	190	PRO	0	-0.001	0.031	2.052	-1.979	-0.691	5.891	-3.594	-3.585	-0.016
174	A	191	CYS	0	-0.064	-0.013	2.864	0.409	0.880	0.192	0.699	-1.362	0.003
175	A	192	PHE	0	0.049	-0.011	4.411	-0.307	-0.140	-0.001	-0.011	-0.155	0.000
176	A	193	GLY	0	0.032	0.031	5.268	-0.474	-0.474	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.735	-0.862	1.832	-12.951	-16.591	15.225	-5.547	-6.038	-0.060
178	A	195	SER	0	-0.053	-0.044	4.894	0.596	0.649	-0.001	-0.008	-0.044	0.000
179	A	196	GLY	0	0.003	-0.013	8.405	0.006	0.006	0.000	0.000	0.000	0.000
180	A	197	GLY	0	-0.008	0.010	5.782	0.081	0.081	0.000	0.000	0.000	0.000
181	A	198	PRO	0	-0.020	-0.004	5.978	0.063	0.063	0.000	0.000	0.000	0.000
182	A	199	PHE	0	0.050	0.030	6.196	0.198	0.198	0.000	0.000	0.000	0.000
183	A	200	VAL	0	0.007	-0.023	8.339	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	201	LEU	0	0.012	0.026	10.712	0.068	0.068	0.000	0.000	0.000	0.000
185	A	202	SER	0	0.035	-0.014	11.387	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	203	ASP	-1	-0.895	-0.928	13.623	0.269	0.269	0.000	0.000	0.000	0.000
187	A	206	LYS	1	0.799	0.882	16.803	-0.199	-0.199	0.000	0.000	0.000	0.000
188	A	207	ASN	0	0.014	0.008	15.251	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	208	LEU	0	-0.059	-0.027	15.513	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.031	0.025	10.837	0.042	0.042	0.000	0.000	0.000	0.000
191	A	210	ILE	0	-0.038	-0.031	12.410	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	211	GLY	0	-0.010	-0.019	11.643	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	212	VAL	0	-0.021	0.007	9.822	0.041	0.041	0.000	0.000	0.000	0.000
194	A	213	VAL	0	-0.017	0.001	4.892	0.018	0.018	0.000	0.000	0.000	0.000
195	A	214	SER	0	-0.053	-0.048	8.340	-0.108	-0.108	0.000	0.000	0.000	0.000
196	A	215	PHE	0	0.033	0.003	10.806	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	216	VAL	0	0.048	0.032	7.287	0.091	0.091	0.000	0.000	0.000	0.000
198	A	217	SER	0	0.063	0.032	10.320	0.019	0.019	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.019	0.009	12.738	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	218	ALA	0	-0.076	-0.041	14.540	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	219	GLY	0	0.019	0.009	11.168	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	221	GLU	-1	-0.862	-0.925	7.547	-0.748	-0.748	0.000	0.000	0.000	0.000
203	A	222	SER	0	-0.075	-0.050	9.782	0.134	0.134	0.000	0.000	0.000	0.000
204	A	223	GLY	0	0.014	0.019	11.066	0.043	0.043	0.000	0.000	0.000	0.000
205	A	224	LYS	1	0.751	0.873	12.266	0.131	0.131	0.000	0.000	0.000	0.000
206	A	225	PRO	0	0.029	0.019	11.267	0.012	0.012	0.000	0.000	0.000	0.000
207	A	226	VAL	0	-0.006	0.025	6.755	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	227	GLY	0	0.044	0.021	10.023	0.087	0.087	0.000	0.000	0.000	0.000
209	A	228	PHE	0	-0.016	-0.019	6.577	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	229	SER	0	-0.002	-0.010	11.670	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	230	ARG	1	0.831	0.912	14.019	-0.073	-0.073	0.000	0.000	0.000	0.000
212	A	231	VAL	0	0.039	0.012	14.228	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	232	THR	0	-0.011	-0.009	16.930	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	233	SER	0	-0.007	0.001	19.860	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	234	TYR	0	-0.022	-0.031	18.175	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	235	MET	0	0.034	0.033	20.548	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	236	ASP	-1	-0.875	-0.922	22.522	0.026	0.026	0.000	0.000	0.000	0.000
218	A	237	TRP	0	0.002	0.002	19.702	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	238	ILE	0	0.061	0.032	18.311	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	239	GLN	0	-0.017	0.007	22.629	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	240	GLN	0	-0.041	-0.027	25.696	0.000	0.000	0.000	0.000	0.000	0.000
222	A	241	ASN	0	-0.058	-0.038	24.322	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	242	THR	0	-0.039	-0.032	22.202	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	GLY	0	-0.050	-0.022	25.495	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	ILE	0	-0.043	-0.007	24.084	0.002	0.002	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.836	0.919	26.511	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	246	PHE	0	0.043	0.018	21.676	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)